1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C19H24N2O5 — CID 120539892

IUPAC1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)N(C)C2(C(=O)O)CCCCC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-13-17(23)21(14-8-4-5-9-15(14)26-13)12-16(22)20(2)19(18(24)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,24,25)
InChIKeyQMGPUAYXQLJPTF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.05
Rot. Bonds4

About 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120539892) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120539892
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)N(C)C2(C(=O)O)CCCCC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-13-17(23)21(14-8-4-5-9-15(14)26-13)12-16(22)20(2)19(18(24)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,24,25)
InChIKeyQMGPUAYXQLJPTF-UHFFFAOYSA-N
XLogP2.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928652
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928653
N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43816327
N-(1-cyanocyclopentyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 86914892
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 30092379
N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539343

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120539892) is 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1Oc2ccccc2N(CC(=O)N(C)C2(C(=O)O)CCCCC2)C1=O.
What is the InChIKey of 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QMGPUAYXQLJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-13-17(23)21(14-8-4-5-9-15(14)26-13)12-16(22)20(2)19(18(24)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).